N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide

C19H17Cl3N2O2 — CID 4509014

IUPACN-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)C=Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H17Cl3N2O2/c1-2-3-18(25)23-14-7-8-15(21)17(11-14)24-19(26)9-5-12-4-6-13(20)10-16(12)22/h4-11H,2-3H2,1H3,(H,23,25)(H,24,26)
InChIKeyMZXPVBHLQKSIOL-UHFFFAOYSA-N
MW411.72 g/mol
LogP6.04
Rot. Bonds6

About N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide

N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide (PubChem CID 4509014) has the molecular formula C19H17Cl3N2O2 and a molecular weight of 411.72 g/mol. Its IUPAC name is N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide
PubChem CID4509014
Molecular FormulaC19H17Cl3N2O2
Molecular Weight411.72 g/mol
Exact Mass410.04
IUPAC NameN-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)C=Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H17Cl3N2O2/c1-2-3-18(25)23-14-7-8-15(21)17(11-14)24-19(26)9-5-12-4-6-13(20)10-16(12)22/h4-11H,2-3H2,1H3,(H,23,25)(H,24,26)
InChIKeyMZXPVBHLQKSIOL-UHFFFAOYSA-N
XLogP6.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide
CID 4238227
4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
CID 53407462
(E)-3-(2,4-dichlorophenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 6053257
N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide
CID 2447641
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide
CID 3380816
(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 1346256
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324
3-(2,4-dichlorophenyl)-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 5139454
(E)-3-(2,4-dichlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 6115822
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
CID 6184980
N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 6134723

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide (CID 4509014) is N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=O)C=Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide?
The InChIKey is MZXPVBHLQKSIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O2/c1-2-3-18(25)23-14-7-8-15(21)17(11-14)24-19(26)9-5-12-4-6-13(20)10-16(12)22/h4-11H,2-3H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide?
N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide has a molecular weight of 411.72 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide is sourced from PubChem (CID 4509014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).